REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2qz4_1_A DATA FIRST_RESID 304 DATA SEQUENCE MGVSFKDVAG MHEAKLEVRE FVDYLKSPEX XXXXXAKVPK GALLLGPPGC DATA SEQUENCE GKTLLAKAVA TEAQVPFLAM AGAEFVEVIG GLGAARVRSL FKEARARAPC DATA SEQUENCE IVYIDEIXXX XXXXXXXXXX XXXXXXEQTL NQLLVEMDGM GTTDHVIVLA DATA SEQUENCE STNRADILDG ALMRPGRLDR HVFIDLPTLQ ERREIFEQHL KSLKLTQSST DATA SEQUENCE FYSQRLAELT PGFSGADIAN ICNEAALHXX XXXXXXVHTL NFEYAVERVL DATA SEQUENCE AGTAKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 304 M HA 0.000 nan 4.480 nan 0.000 0.227 304 M C 0.000 176.274 176.300 -0.043 0.000 1.140 304 M CA 0.000 55.280 55.300 -0.034 0.000 0.988 304 M CB 0.000 32.579 32.600 -0.034 0.000 1.302 305 G N 1.688 110.454 108.800 -0.057 0.000 2.531 305 G HA2 0.562 4.517 3.960 -0.008 0.000 0.281 305 G HA3 0.562 4.517 3.960 -0.008 0.000 0.281 305 G C -0.588 174.261 174.900 -0.085 0.000 1.382 305 G CA -0.593 44.462 45.100 -0.075 0.000 1.045 305 G HN 0.590 nan 8.290 nan 0.000 0.533 306 V N 0.999 120.847 119.914 -0.110 0.000 2.557 306 V HA 0.304 4.420 4.120 -0.008 0.000 0.301 306 V C 0.874 176.906 176.094 -0.103 0.000 1.026 306 V CA 0.616 62.853 62.300 -0.105 0.000 1.137 306 V CB -0.152 31.584 31.823 -0.144 0.000 0.917 306 V HN 0.960 nan 8.190 nan 0.000 0.484 307 S N 4.410 120.072 115.700 -0.064 0.000 2.841 307 S HA 0.608 5.073 4.470 -0.008 0.000 0.318 307 S C 0.419 175.066 174.600 0.079 0.000 1.127 307 S CA -0.685 57.471 58.200 -0.072 0.000 0.883 307 S CB 1.028 64.178 63.200 -0.083 0.000 1.271 307 S HN 0.235 nan 8.310 nan 0.000 0.567 308 F N 1.197 121.129 119.950 -0.029 0.000 2.365 308 F HA 0.192 4.714 4.527 -0.009 0.000 0.300 308 F C 2.181 177.968 175.800 -0.022 0.000 1.090 308 F CA 0.560 58.548 58.000 -0.020 0.000 1.408 308 F CB -0.930 38.071 39.000 0.001 0.000 1.060 308 F HN 0.592 nan 8.300 nan 0.000 0.534 309 K N -0.147 120.345 120.400 0.153 0.000 2.148 309 K HA -0.124 4.191 4.320 -0.008 0.000 0.204 309 K C 1.236 177.851 176.600 0.025 0.000 1.050 309 K CA 1.274 57.605 56.287 0.072 0.000 0.942 309 K CB -0.125 32.398 32.500 0.038 0.000 0.724 309 K HN 0.197 nan 8.250 nan 0.000 0.446 310 D N 0.387 120.795 120.400 0.014 0.000 2.349 310 D HA -0.020 4.615 4.640 -0.008 0.000 0.215 310 D C -0.070 176.203 176.300 -0.044 0.000 1.016 310 D CA 0.496 54.472 54.000 -0.039 0.000 0.870 310 D CB 0.511 41.286 40.800 -0.042 0.000 0.917 310 D HN -0.095 nan 8.370 nan 0.000 0.524 311 V N 1.780 121.695 119.914 0.003 0.000 2.304 311 V HA 0.449 4.564 4.120 -0.008 0.000 0.269 311 V C 0.395 176.454 176.094 -0.057 0.000 1.036 311 V CA -0.903 61.388 62.300 -0.016 0.000 0.840 311 V CB 0.897 32.730 31.823 0.016 0.000 1.036 311 V HN 0.008 nan 8.190 nan 0.000 0.466 312 A N 4.158 126.940 122.820 -0.064 0.000 2.316 312 A HA 0.843 5.158 4.320 -0.008 0.000 0.284 312 A C 1.057 178.549 177.584 -0.153 0.000 1.115 312 A CA 0.510 52.502 52.037 -0.076 0.000 0.812 312 A CB 0.415 19.398 19.000 -0.029 0.000 1.064 312 A HN 1.805 nan 8.150 nan 0.000 0.489 313 G N 0.800 109.437 108.800 -0.271 0.000 2.566 313 G HA2 -0.093 3.862 3.960 -0.008 0.000 0.280 313 G HA3 -0.093 3.862 3.960 -0.008 0.000 0.280 313 G C 0.694 175.198 174.900 -0.661 0.000 1.225 313 G CA 0.510 45.296 45.100 -0.525 0.000 0.966 313 G HN 2.204 nan 8.290 nan 0.000 0.560 314 M N 0.249 119.616 119.600 -0.388 0.000 2.360 314 M HA -0.227 4.248 4.480 -0.008 0.000 0.202 314 M C 1.105 177.258 176.300 -0.245 0.000 0.390 314 M CA 1.327 56.486 55.300 -0.235 0.000 0.470 314 M CB -1.111 31.381 32.600 -0.180 0.000 1.637 314 M HN 0.785 nan 8.290 nan 0.000 0.885 315 H N -0.343 118.691 119.070 -0.059 0.000 2.395 315 H HA -0.026 4.526 4.556 -0.008 0.000 0.299 315 H C 1.820 177.104 175.328 -0.074 0.000 1.070 315 H CA 1.496 57.498 56.048 -0.078 0.000 1.356 315 H CB 0.096 29.830 29.762 -0.048 0.000 1.401 315 H HN 0.535 nan 8.280 nan 0.000 0.524 316 E N 0.930 121.171 120.200 0.068 0.000 2.072 316 E HA -0.057 4.289 4.350 -0.008 0.000 0.191 316 E C 2.400 178.997 176.600 -0.005 0.000 0.985 316 E CA 0.862 57.279 56.400 0.028 0.000 0.801 316 E CB -0.116 29.605 29.700 0.036 0.000 0.750 316 E HN 0.378 nan 8.360 nan 0.000 0.452 317 A N 1.443 124.253 122.820 -0.017 0.000 1.902 317 A HA -0.219 4.096 4.320 -0.008 0.000 0.217 317 A C 2.095 179.642 177.584 -0.061 0.000 1.181 317 A CA 1.799 53.823 52.037 -0.021 0.000 0.623 317 A CB -0.375 18.614 19.000 -0.018 0.000 0.818 317 A HN 0.148 nan 8.150 nan 0.000 0.443 318 K N -0.325 119.979 120.400 -0.160 0.000 2.063 318 K HA -0.097 4.218 4.320 -0.008 0.000 0.208 318 K C 1.832 178.341 176.600 -0.151 0.000 1.048 318 K CA 1.537 57.634 56.287 -0.317 0.000 0.928 318 K CB -0.423 31.759 32.500 -0.530 0.000 0.713 318 K HN 0.470 nan 8.250 nan 0.000 0.442 319 L N 1.064 122.239 121.223 -0.080 0.000 2.083 319 L HA -0.194 4.142 4.340 -0.008 0.000 0.209 319 L C 2.216 179.066 176.870 -0.033 0.000 1.083 319 L CA 1.250 56.069 54.840 -0.036 0.000 0.752 319 L CB -0.344 41.702 42.059 -0.022 0.000 0.899 319 L HN 0.272 nan 8.230 nan 0.000 0.433 320 E N -0.252 119.930 120.200 -0.029 0.000 2.274 320 E HA -0.122 4.223 4.350 -0.008 0.000 0.194 320 E C 1.924 178.499 176.600 -0.042 0.000 0.996 320 E CA 1.401 57.779 56.400 -0.037 0.000 0.840 320 E CB 0.173 29.867 29.700 -0.009 0.000 0.772 320 E HN 0.516 nan 8.360 nan 0.000 0.491 321 V N -1.476 118.468 119.914 0.050 0.000 3.647 321 V HA 0.169 4.284 4.120 -0.008 0.000 0.279 321 V C 2.022 178.204 176.094 0.146 0.000 1.314 321 V CA 0.127 62.540 62.300 0.189 0.000 1.125 321 V CB 0.068 32.099 31.823 0.346 0.000 0.907 321 V HN -0.054 nan 8.190 nan 0.000 0.434 322 R N 2.045 122.591 120.500 0.076 0.000 2.113 322 R HA -0.231 4.105 4.340 -0.008 0.000 0.244 322 R C 2.257 178.568 176.300 0.019 0.000 1.142 322 R CA 2.509 58.663 56.100 0.091 0.000 0.953 322 R CB -0.850 29.477 30.300 0.045 0.000 0.860 322 R HN 0.750 nan 8.270 nan 0.000 0.438 323 E N -1.084 119.031 120.200 -0.142 0.000 2.130 323 E HA -0.218 4.127 4.350 -0.008 0.000 0.196 323 E C 1.545 178.092 176.600 -0.088 0.000 0.998 323 E CA 1.475 57.761 56.400 -0.191 0.000 0.806 323 E CB -0.127 29.342 29.700 -0.386 0.000 0.738 323 E HN 0.353 nan 8.360 nan 0.000 0.459 324 F N 0.174 120.200 119.950 0.127 0.000 2.163 324 F HA -0.106 4.416 4.527 -0.008 0.000 0.297 324 F C 2.418 178.319 175.800 0.170 0.000 1.094 324 F CA 0.493 58.590 58.000 0.162 0.000 1.290 324 F CB -0.975 38.107 39.000 0.137 0.000 1.017 324 F HN -0.096 nan 8.300 nan 0.000 0.483 325 V N 0.381 120.468 119.914 0.288 0.000 2.287 325 V HA -0.303 3.812 4.120 -0.008 0.000 0.248 325 V C 2.051 178.218 176.094 0.122 0.000 1.053 325 V CA 2.213 64.614 62.300 0.167 0.000 1.027 325 V CB -0.608 31.289 31.823 0.123 0.000 0.646 325 V HN 0.209 nan 8.190 nan 0.000 0.447 326 D N -1.265 119.207 120.400 0.120 0.000 2.117 326 D HA -0.183 4.452 4.640 -0.008 0.000 0.197 326 D C 1.916 178.280 176.300 0.108 0.000 0.987 326 D CA 1.507 55.559 54.000 0.086 0.000 0.829 326 D CB -0.337 40.506 40.800 0.071 0.000 0.961 326 D HN 0.596 nan 8.370 nan 0.000 0.460 327 Y N 1.385 121.720 120.300 0.058 0.000 2.145 327 Y HA -0.138 4.407 4.550 -0.008 0.000 0.286 327 Y C 2.139 178.058 175.900 0.031 0.000 1.145 327 Y CA 1.338 59.474 58.100 0.060 0.000 1.148 327 Y CB -0.475 38.061 38.460 0.126 0.000 0.981 327 Y HN -0.100 nan 8.280 nan 0.000 0.507 328 L N 0.294 121.512 121.223 -0.008 0.000 2.083 328 L HA -0.239 4.096 4.340 -0.008 0.000 0.209 328 L C 2.401 179.176 176.870 -0.158 0.000 1.083 328 L CA 1.579 56.349 54.840 -0.117 0.000 0.752 328 L CB -0.531 41.561 42.059 0.056 0.000 0.899 328 L HN 0.180 nan 8.230 nan 0.000 0.433 329 K N -0.173 120.172 120.400 -0.092 0.000 2.148 329 K HA -0.039 4.276 4.320 -0.008 0.000 0.204 329 K C 0.597 177.120 176.600 -0.128 0.000 1.050 329 K CA 1.259 57.494 56.287 -0.088 0.000 0.942 329 K CB 0.005 32.479 32.500 -0.044 0.000 0.724 329 K HN 0.415 nan 8.250 nan 0.000 0.446 330 S N 0.429 116.024 115.700 -0.175 0.000 2.417 330 S HA 0.246 4.711 4.470 -0.008 0.000 0.189 330 S C -3.085 171.349 174.600 -0.276 0.000 1.005 330 S CA -1.505 56.576 58.200 -0.199 0.000 1.116 330 S CB 1.321 64.458 63.200 -0.105 0.000 1.343 330 S HN -0.188 nan 8.310 nan 0.000 0.406 331 P HA 0.491 nan 4.420 nan 0.000 0.260 331 P C 0.402 177.588 177.300 -0.190 0.000 1.207 331 P CA 1.666 64.437 63.100 -0.548 0.000 0.780 331 P CB -0.141 30.923 31.700 -1.060 0.000 0.789 340 K N 0.049 120.458 120.400 0.014 0.000 2.156 340 K HA 0.590 4.905 4.320 -0.008 0.000 0.271 340 K C -0.440 176.155 176.600 -0.007 0.000 0.995 340 K CA -0.229 56.064 56.287 0.009 0.000 0.890 340 K CB 1.287 33.790 32.500 0.006 0.000 1.073 340 K HN 1.102 nan 8.250 nan 0.000 0.454 341 V N 7.320 127.227 119.914 -0.011 0.000 2.450 341 V HA 0.187 4.302 4.120 -0.008 0.000 0.281 341 V C -1.962 174.044 176.094 -0.145 0.000 1.019 341 V CA -1.333 60.923 62.300 -0.074 0.000 1.062 341 V CB 0.559 32.379 31.823 -0.005 0.000 0.979 341 V HN 0.813 nan 8.190 nan 0.000 0.477 342 P HA 0.260 nan 4.420 nan 0.000 0.271 342 P C 0.301 177.504 177.300 -0.162 0.000 1.216 342 P CA -0.331 62.688 63.100 -0.135 0.000 0.771 342 P CB 0.780 32.456 31.700 -0.042 0.000 0.864 343 K N 1.196 121.587 120.400 -0.016 0.000 2.313 343 K HA 0.370 4.685 4.320 -0.008 0.000 0.197 343 K C 1.090 177.648 176.600 -0.071 0.000 1.061 343 K CA 0.519 56.793 56.287 -0.022 0.000 0.980 343 K CB 0.361 32.867 32.500 0.009 0.000 0.888 343 K HN 0.736 nan 8.250 nan 0.000 0.502 344 G N 0.430 109.165 108.800 -0.108 0.000 2.350 344 G HA2 0.403 4.358 3.960 -0.008 0.000 0.276 344 G HA3 0.403 4.358 3.960 -0.008 0.000 0.276 344 G C -1.832 172.962 174.900 -0.177 0.000 1.313 344 G CA -0.350 44.504 45.100 -0.409 0.000 0.903 344 G HN 0.305 nan 8.290 nan 0.000 0.490 345 A N -1.341 121.374 122.820 -0.174 0.000 2.594 345 A HA 0.799 5.114 4.320 -0.008 0.000 0.295 345 A C -1.534 176.099 177.584 0.081 0.000 1.071 345 A CA -0.445 51.634 52.037 0.070 0.000 0.685 345 A CB 1.821 20.980 19.000 0.265 0.000 1.285 345 A HN 2.053 nan 8.150 nan 0.000 0.405 346 L N 1.485 122.791 121.223 0.138 0.000 2.276 346 L HA 0.604 4.939 4.340 -0.008 0.000 0.286 346 L C -0.914 176.055 176.870 0.166 0.000 1.061 346 L CA -0.095 54.825 54.840 0.135 0.000 0.807 346 L CB 0.562 42.702 42.059 0.135 0.000 1.177 346 L HN 0.558 nan 8.230 nan 0.000 0.429 347 L N 6.384 127.686 121.223 0.130 0.000 2.265 347 L HA 0.433 4.768 4.340 -0.008 0.000 0.289 347 L C -0.753 176.141 176.870 0.041 0.000 1.033 347 L CA -0.618 54.286 54.840 0.108 0.000 0.814 347 L CB 1.390 43.526 42.059 0.130 0.000 1.203 347 L HN 0.490 nan 8.230 nan 0.000 0.423 348 L N 3.488 124.703 121.223 -0.013 0.000 2.341 348 L HA 1.008 5.343 4.340 -0.008 0.000 0.278 348 L C -0.032 176.523 176.870 -0.524 0.000 1.005 348 L CA 0.220 54.972 54.840 -0.146 0.000 0.818 348 L CB 1.692 43.745 42.059 -0.011 0.000 1.259 348 L HN 0.651 nan 8.230 nan 0.000 0.418 349 G N 3.900 112.433 108.800 -0.446 0.000 2.337 349 G HA2 0.263 4.218 3.960 -0.008 0.000 0.298 349 G HA3 0.263 4.218 3.960 -0.008 0.000 0.298 349 G C -3.370 171.398 174.900 -0.221 0.000 1.335 349 G CA -0.624 44.123 45.100 -0.587 0.000 0.875 349 G HN 0.535 nan 8.290 nan 0.000 0.579 350 P HA 0.341 nan 4.420 nan 0.000 0.272 350 P C -2.663 174.608 177.300 -0.048 0.000 1.240 350 P CA -0.951 62.120 63.100 -0.049 0.000 0.791 350 P CB -0.038 31.662 31.700 -0.001 0.000 0.978 351 P HA 0.143 nan 4.420 nan 0.000 0.271 351 P C 0.830 178.114 177.300 -0.027 0.000 1.218 351 P CA 0.798 63.882 63.100 -0.028 0.000 0.780 351 P CB -0.020 31.663 31.700 -0.028 0.000 0.901 352 G N 1.162 109.950 108.800 -0.020 0.000 2.136 352 G HA2 -0.258 3.698 3.960 -0.008 0.000 0.242 352 G HA3 -0.258 3.698 3.960 -0.008 0.000 0.242 352 G C 0.437 175.326 174.900 -0.019 0.000 0.989 352 G CA 0.010 45.096 45.100 -0.023 0.000 0.682 352 G HN 0.594 nan 8.290 nan 0.000 0.522 353 C N 0.348 119.639 119.300 -0.016 0.000 2.881 353 C HA 0.635 5.090 4.460 -0.008 0.000 0.290 353 C C 2.041 177.023 174.990 -0.013 0.000 1.362 353 C CA 0.310 59.319 59.018 -0.015 0.000 1.757 353 C CB -0.781 26.946 27.740 -0.022 0.000 2.265 353 C HN 2.031 nan 8.230 nan 0.000 0.600 354 G N 1.597 110.394 108.800 -0.005 0.000 2.141 354 G HA2 -0.247 3.708 3.960 -0.008 0.000 0.231 354 G HA3 -0.247 3.708 3.960 -0.008 0.000 0.231 354 G C 0.952 175.851 174.900 -0.002 0.000 0.984 354 G CA 0.496 45.593 45.100 -0.005 0.000 0.660 354 G HN 0.535 nan 8.290 nan 0.000 0.525 355 K N -0.340 120.070 120.400 0.018 0.000 2.009 355 K HA -0.084 4.232 4.320 -0.008 0.000 0.210 355 K C 2.590 179.207 176.600 0.029 0.000 1.049 355 K CA 1.932 58.251 56.287 0.054 0.000 0.929 355 K CB -0.384 32.176 32.500 0.099 0.000 0.714 355 K HN 0.346 nan 8.250 nan 0.000 0.440 356 T N 1.977 116.551 114.554 0.033 0.000 2.708 356 T HA -0.124 4.221 4.350 -0.008 0.000 0.266 356 T C 1.806 176.372 174.700 -0.225 0.000 1.037 356 T CA 0.963 62.980 62.100 -0.139 0.000 1.146 356 T CB -0.255 68.641 68.868 0.048 0.000 0.865 356 T HN 0.058 nan 8.240 nan 0.000 0.435 357 L N 0.928 122.083 121.223 -0.113 0.000 2.013 357 L HA -0.058 4.277 4.340 -0.008 0.000 0.212 357 L C 2.204 179.022 176.870 -0.086 0.000 1.073 357 L CA 1.487 56.264 54.840 -0.106 0.000 0.753 357 L CB -0.727 41.307 42.059 -0.041 0.000 0.890 357 L HN 0.187 nan 8.230 nan 0.000 0.432 358 L N -0.616 120.585 121.223 -0.038 0.000 2.046 358 L HA -0.111 4.224 4.340 -0.008 0.000 0.208 358 L C 2.497 179.390 176.870 0.039 0.000 1.077 358 L CA 2.058 56.922 54.840 0.039 0.000 0.747 358 L CB -0.991 41.094 42.059 0.044 0.000 0.896 358 L HN 0.273 nan 8.230 nan 0.000 0.432 359 A N -0.702 122.076 122.820 -0.070 0.000 1.902 359 A HA -0.233 4.082 4.320 -0.008 0.000 0.217 359 A C 2.323 179.863 177.584 -0.074 0.000 1.181 359 A CA 1.939 53.941 52.037 -0.059 0.000 0.623 359 A CB -0.511 18.293 19.000 -0.328 0.000 0.818 359 A HN 0.505 nan 8.150 nan 0.000 0.443 360 K N -0.357 119.808 120.400 -0.392 0.000 2.057 360 K HA -0.076 4.239 4.320 -0.008 0.000 0.207 360 K C 2.325 178.762 176.600 -0.272 0.000 1.049 360 K CA 1.112 57.021 56.287 -0.630 0.000 0.931 360 K CB -0.331 31.744 32.500 -0.710 0.000 0.714 360 K HN 0.450 nan 8.250 nan 0.000 0.440 361 A N 1.150 123.890 122.820 -0.134 0.000 1.902 361 A HA -0.123 4.192 4.320 -0.008 0.000 0.217 361 A C 2.377 179.862 177.584 -0.165 0.000 1.181 361 A CA 1.387 53.374 52.037 -0.083 0.000 0.623 361 A CB -0.705 18.397 19.000 0.170 0.000 0.818 361 A HN 0.069 nan 8.150 nan 0.000 0.443 362 V N -0.075 119.845 119.914 0.010 0.000 2.392 362 V HA -0.298 3.817 4.120 -0.008 0.000 0.249 362 V C 3.002 179.090 176.094 -0.009 0.000 1.059 362 V CA 2.051 64.371 62.300 0.033 0.000 1.051 362 V CB -1.231 30.703 31.823 0.186 0.000 0.658 362 V HN 0.631 nan 8.190 nan 0.000 0.455 363 A N -0.562 122.271 122.820 0.021 0.000 1.897 363 A HA -0.178 4.137 4.320 -0.008 0.000 0.215 363 A C 2.400 179.963 177.584 -0.035 0.000 1.181 363 A CA 2.254 54.318 52.037 0.046 0.000 0.620 363 A CB -0.859 18.239 19.000 0.163 0.000 0.821 363 A HN 0.485 nan 8.150 nan 0.000 0.443 364 T N -0.520 113.974 114.554 -0.101 0.000 2.777 364 T HA -0.108 4.237 4.350 -0.008 0.000 0.266 364 T C 1.910 176.516 174.700 -0.157 0.000 1.040 364 T CA 1.717 63.743 62.100 -0.124 0.000 1.141 364 T CB -0.169 68.609 68.868 -0.149 0.000 0.868 364 T HN 0.570 nan 8.240 nan 0.000 0.444 365 E N 1.260 121.309 120.200 -0.251 0.000 2.072 365 E HA 0.033 4.378 4.350 -0.008 0.000 0.191 365 E C 2.156 178.660 176.600 -0.159 0.000 0.985 365 E CA 1.143 57.362 56.400 -0.302 0.000 0.801 365 E CB -0.382 28.958 29.700 -0.599 0.000 0.750 365 E HN 0.440 nan 8.360 nan 0.000 0.452 366 A N -0.427 122.332 122.820 -0.103 0.000 2.119 366 A HA -0.017 4.298 4.320 -0.008 0.000 0.216 366 A C 0.942 178.499 177.584 -0.046 0.000 1.152 366 A CA 1.095 53.104 52.037 -0.048 0.000 0.708 366 A CB -0.197 18.802 19.000 -0.002 0.000 0.805 366 A HN 0.295 nan 8.150 nan 0.000 0.460 367 Q N -1.878 117.891 119.800 -0.052 0.000 2.470 367 Q HA -0.123 4.212 4.340 -0.008 0.000 0.281 367 Q C -0.376 175.611 176.000 -0.021 0.000 1.260 367 Q CA 0.698 56.477 55.803 -0.041 0.000 0.815 367 Q CB -2.327 26.386 28.738 -0.042 0.000 1.204 367 Q HN 1.247 nan 8.270 nan 0.000 0.444 368 V N -3.895 116.016 119.914 -0.005 0.000 3.126 368 V HA 0.994 5.109 4.120 -0.008 0.000 0.314 368 V C -2.378 173.739 176.094 0.037 0.000 1.138 368 V CA -2.269 60.038 62.300 0.011 0.000 1.034 368 V CB 1.883 33.714 31.823 0.014 0.000 1.075 368 V HN 0.073 nan 8.190 nan 0.000 0.442 369 P HA 0.338 nan 4.420 nan 0.000 0.272 369 P C -1.374 175.995 177.300 0.115 0.000 1.230 369 P CA 0.131 63.270 63.100 0.066 0.000 0.788 369 P CB 0.190 31.908 31.700 0.030 0.000 0.949 370 F N 2.497 122.432 119.950 -0.025 0.000 2.460 370 F HA 0.509 5.030 4.527 -0.009 0.000 0.341 370 F C -1.580 174.213 175.800 -0.012 0.000 1.130 370 F CA -0.773 57.214 58.000 -0.022 0.000 0.962 370 F CB 0.747 39.726 39.000 -0.035 0.000 1.171 370 F HN -0.024 nan 8.300 nan 0.000 0.436 371 L N 6.298 127.253 121.223 -0.445 0.000 2.349 371 L HA 0.790 5.125 4.340 -0.008 0.000 0.278 371 L C -0.454 176.151 176.870 -0.441 0.000 0.996 371 L CA -0.533 54.119 54.840 -0.313 0.000 0.825 371 L CB 1.610 43.528 42.059 -0.234 0.000 1.243 371 L HN 0.719 nan 8.230 nan 0.000 0.412 372 A N 4.447 127.117 122.820 -0.250 0.000 2.350 372 A HA 0.942 5.257 4.320 -0.008 0.000 0.324 372 A C -0.841 176.696 177.584 -0.078 0.000 1.118 372 A CA -0.524 51.420 52.037 -0.155 0.000 0.783 372 A CB 1.615 20.676 19.000 0.102 0.000 1.236 372 A HN 0.710 nan 8.150 nan 0.000 0.457 373 M N 2.264 121.810 119.600 -0.089 0.000 2.327 373 M HA 0.629 5.104 4.480 -0.008 0.000 0.298 373 M C -0.382 175.883 176.300 -0.059 0.000 1.065 373 M CA -0.452 54.819 55.300 -0.050 0.000 0.916 373 M CB 1.802 34.379 32.600 -0.039 0.000 1.630 373 M HN 0.906 nan 8.290 nan 0.000 0.442 374 A N 3.114 125.922 122.820 -0.019 0.000 2.409 374 A HA 0.489 4.804 4.320 -0.008 0.000 0.267 374 A C 1.181 178.755 177.584 -0.016 0.000 1.127 374 A CA 0.225 52.245 52.037 -0.028 0.000 0.795 374 A CB 0.073 19.071 19.000 -0.002 0.000 1.061 374 A HN 1.178 nan 8.150 nan 0.000 0.502 375 G N 2.296 111.068 108.800 -0.046 0.000 2.606 375 G HA2 -0.156 3.800 3.960 -0.008 0.000 0.223 375 G HA3 -0.156 3.800 3.960 -0.008 0.000 0.223 375 G C 1.210 176.068 174.900 -0.070 0.000 1.106 375 G CA 1.350 46.427 45.100 -0.038 0.000 0.745 375 G HN 1.465 nan 8.290 nan 0.000 0.597 376 A N -0.127 122.657 122.820 -0.060 0.000 2.291 376 A HA 0.364 4.679 4.320 -0.008 0.000 0.220 376 A C 0.640 178.234 177.584 0.016 0.000 1.262 376 A CA 0.154 52.160 52.037 -0.051 0.000 0.867 376 A CB -0.035 18.936 19.000 -0.049 0.000 0.888 376 A HN 0.459 nan 8.150 nan 0.000 0.487 377 E N -0.717 119.521 120.200 0.064 0.000 2.916 377 E HA 0.543 4.888 4.350 -0.008 0.000 0.217 377 E C -0.497 176.219 176.600 0.194 0.000 1.100 377 E CA -0.319 56.137 56.400 0.094 0.000 0.891 377 E CB 0.245 29.980 29.700 0.059 0.000 1.311 377 E HN 0.611 nan 8.360 nan 0.000 0.421 378 F N 0.635 120.578 119.950 -0.012 0.000 1.745 378 F HA 0.000 4.525 4.527 -0.004 0.000 0.246 378 F C -0.523 175.269 175.800 -0.012 0.000 1.254 378 F CA -0.623 57.369 58.000 -0.013 0.000 1.282 378 F CB 0.292 39.281 39.000 -0.018 0.000 2.009 378 F HN 0.091 nan 8.300 nan 0.000 0.139 379 V N 4.583 124.830 119.914 0.556 0.000 2.703 379 V HA 0.152 4.267 4.120 -0.008 0.000 0.300 379 V C 0.174 176.406 176.094 0.231 0.000 1.063 379 V CA 1.402 63.853 62.300 0.252 0.000 1.240 379 V CB -0.108 31.671 31.823 -0.074 0.000 0.845 379 V HN 0.581 nan 8.190 nan 0.000 0.476 380 E N 5.341 125.678 120.200 0.227 0.000 1.795 380 E HA 0.372 4.717 4.350 -0.008 0.000 0.261 380 E C 0.581 177.224 176.600 0.071 0.000 1.238 380 E CA 0.515 56.987 56.400 0.121 0.000 1.001 380 E CB 1.185 30.939 29.700 0.090 0.000 1.065 380 E HN 1.408 nan 8.360 nan 0.000 0.418 381 V N 1.835 121.783 119.914 0.057 0.000 3.048 381 V HA 0.313 4.428 4.120 -0.008 0.000 0.241 381 V C 0.221 176.331 176.094 0.026 0.000 1.129 381 V CA 0.596 62.916 62.300 0.033 0.000 1.128 381 V CB 0.286 32.124 31.823 0.025 0.000 0.849 381 V HN 0.608 nan 8.190 nan 0.000 0.475 382 I N 2.211 122.798 120.570 0.028 0.000 2.382 382 I HA 0.604 4.769 4.170 -0.008 0.000 0.285 382 I C 0.866 176.993 176.117 0.015 0.000 1.007 382 I CA -0.137 61.175 61.300 0.019 0.000 1.142 382 I CB 0.843 38.853 38.000 0.017 0.000 1.289 382 I HN 0.174 nan 8.210 nan 0.000 0.453 383 G N 3.784 112.590 108.800 0.010 0.000 2.265 383 G HA2 0.349 4.304 3.960 -0.008 0.000 0.240 383 G HA3 0.349 4.304 3.960 -0.008 0.000 0.240 383 G C 1.093 175.992 174.900 -0.002 0.000 1.270 383 G CA 0.411 45.513 45.100 0.003 0.000 0.901 383 G HN 1.228 nan 8.290 nan 0.000 0.507 384 G N 1.603 110.397 108.800 -0.009 0.000 2.257 384 G HA2 -0.319 3.637 3.960 -0.008 0.000 0.267 384 G HA3 -0.319 3.637 3.960 -0.008 0.000 0.267 384 G C 1.300 176.194 174.900 -0.011 0.000 0.984 384 G CA 1.024 46.116 45.100 -0.014 0.000 0.626 384 G HN 1.256 nan 8.290 nan 0.000 0.540 385 L N 1.608 122.831 121.223 -0.001 0.000 2.027 385 L HA 0.347 4.682 4.340 -0.008 0.000 0.206 385 L C 2.726 179.599 176.870 0.006 0.000 1.074 385 L CA 3.202 58.045 54.840 0.006 0.000 0.745 385 L CB -1.102 40.966 42.059 0.014 0.000 0.898 385 L HN 0.339 nan 8.230 nan 0.000 0.433 386 G N -0.930 107.873 108.800 0.006 0.000 2.418 386 G HA2 -0.259 3.696 3.960 -0.008 0.000 0.217 386 G HA3 -0.259 3.696 3.960 -0.008 0.000 0.217 386 G C 1.604 176.488 174.900 -0.027 0.000 1.158 386 G CA 0.868 45.969 45.100 0.002 0.000 0.771 386 G HN 0.648 nan 8.290 nan 0.000 0.545 387 A N 1.222 124.014 122.820 -0.047 0.000 1.902 387 A HA 0.232 4.548 4.320 -0.008 0.000 0.217 387 A C 2.832 180.401 177.584 -0.026 0.000 1.181 387 A CA 2.347 54.351 52.037 -0.055 0.000 0.623 387 A CB -0.837 18.126 19.000 -0.061 0.000 0.818 387 A HN 0.814 nan 8.150 nan 0.000 0.443 388 A N -0.175 122.637 122.820 -0.014 0.000 1.902 388 A HA -0.173 4.142 4.320 -0.008 0.000 0.217 388 A C 2.254 179.845 177.584 0.012 0.000 1.181 388 A CA 1.575 53.611 52.037 -0.002 0.000 0.623 388 A CB -0.453 18.546 19.000 -0.001 0.000 0.818 388 A HN 0.574 nan 8.150 nan 0.000 0.443 389 R N -0.729 119.780 120.500 0.015 0.000 2.075 389 R HA -0.051 4.284 4.340 -0.008 0.000 0.232 389 R C 2.026 178.354 176.300 0.047 0.000 1.126 389 R CA 1.311 57.426 56.100 0.026 0.000 0.963 389 R CB -0.638 29.678 30.300 0.026 0.000 0.858 389 R HN 0.373 nan 8.270 nan 0.000 0.435 390 V N 1.265 121.210 119.914 0.051 0.000 2.287 390 V HA -0.298 3.817 4.120 -0.008 0.000 0.248 390 V C 2.401 178.592 176.094 0.162 0.000 1.053 390 V CA 1.834 64.201 62.300 0.111 0.000 1.027 390 V CB -0.525 31.323 31.823 0.042 0.000 0.646 390 V HN 0.308 nan 8.190 nan 0.000 0.447 391 R N -0.239 120.304 120.500 0.073 0.000 2.073 391 R HA -0.142 4.194 4.340 -0.008 0.000 0.234 391 R C 2.636 178.993 176.300 0.094 0.000 1.134 391 R CA 1.779 57.920 56.100 0.070 0.000 0.952 391 R CB -0.513 29.798 30.300 0.019 0.000 0.850 391 R HN 0.473 nan 8.270 nan 0.000 0.433 392 S N 1.239 116.976 115.700 0.061 0.000 2.370 392 S HA -0.159 4.306 4.470 -0.008 0.000 0.226 392 S C 1.794 176.418 174.600 0.040 0.000 1.033 392 S CA 1.110 59.335 58.200 0.042 0.000 1.011 392 S CB -0.289 62.925 63.200 0.023 0.000 0.852 392 S HN 0.180 nan 8.310 nan 0.000 0.457 393 L N 0.680 121.931 121.223 0.047 0.000 2.012 393 L HA -0.033 4.303 4.340 -0.008 0.000 0.210 393 L C 1.808 178.624 176.870 -0.091 0.000 1.073 393 L CA 1.883 56.702 54.840 -0.035 0.000 0.748 393 L CB -0.724 41.309 42.059 -0.044 0.000 0.891 393 L HN 0.242 nan 8.230 nan 0.000 0.431 394 F N -0.411 119.522 119.950 -0.028 0.000 2.456 394 F HA -0.041 4.480 4.527 -0.009 0.000 0.298 394 F C 2.467 178.256 175.800 -0.019 0.000 1.104 394 F CA 1.185 59.170 58.000 -0.026 0.000 1.435 394 F CB -0.275 38.708 39.000 -0.028 0.000 1.078 394 F HN 0.090 nan 8.300 nan 0.000 0.546 395 K N 0.734 121.215 120.400 0.136 0.000 2.031 395 K HA -0.208 4.107 4.320 -0.008 0.000 0.205 395 K C 2.132 178.748 176.600 0.027 0.000 1.049 395 K CA 1.491 57.819 56.287 0.069 0.000 0.939 395 K CB -0.235 32.296 32.500 0.051 0.000 0.717 395 K HN 0.256 nan 8.250 nan 0.000 0.438 396 E N 0.081 120.282 120.200 0.002 0.000 2.085 396 E HA -0.213 4.132 4.350 -0.008 0.000 0.194 396 E C 1.737 178.314 176.600 -0.039 0.000 0.994 396 E CA 1.142 57.530 56.400 -0.020 0.000 0.801 396 E CB -0.099 29.581 29.700 -0.034 0.000 0.743 396 E HN 0.418 nan 8.360 nan 0.000 0.453 397 A N 1.305 124.078 122.820 -0.078 0.000 1.902 397 A HA -0.165 4.150 4.320 -0.008 0.000 0.217 397 A C 2.166 179.735 177.584 -0.025 0.000 1.181 397 A CA 1.395 53.371 52.037 -0.102 0.000 0.623 397 A CB -0.434 18.418 19.000 -0.248 0.000 0.818 397 A HN 0.182 nan 8.150 nan 0.000 0.443 398 R N -0.615 119.892 120.500 0.012 0.000 2.096 398 R HA -0.074 4.261 4.340 -0.008 0.000 0.235 398 R C 2.402 178.712 176.300 0.018 0.000 1.127 398 R CA 1.180 57.298 56.100 0.030 0.000 0.968 398 R CB -0.407 29.920 30.300 0.044 0.000 0.861 398 R HN 0.519 nan 8.270 nan 0.000 0.440 399 A N 0.952 123.779 122.820 0.011 0.000 1.968 399 A HA -0.084 4.231 4.320 -0.008 0.000 0.217 399 A C 1.791 179.380 177.584 0.009 0.000 1.169 399 A CA 0.921 52.964 52.037 0.009 0.000 0.638 399 A CB -0.085 18.919 19.000 0.007 0.000 0.812 399 A HN 0.182 nan 8.150 nan 0.000 0.446 400 R N -0.352 120.150 120.500 0.004 0.000 2.359 400 R HA 0.362 4.697 4.340 -0.008 0.000 0.231 400 R C 0.550 176.858 176.300 0.014 0.000 0.913 400 R CA 0.222 56.324 56.100 0.004 0.000 1.075 400 R CB 0.015 30.311 30.300 -0.007 0.000 1.087 400 R HN 0.439 nan 8.270 nan 0.000 0.515 401 A N 2.882 125.719 122.820 0.028 0.000 2.466 401 A HA 0.240 4.555 4.320 -0.008 0.000 0.238 401 A C -1.860 175.761 177.584 0.062 0.000 1.074 401 A CA -1.020 51.052 52.037 0.058 0.000 0.774 401 A CB -0.199 18.855 19.000 0.091 0.000 1.015 401 A HN 0.017 nan 8.150 nan 0.000 0.498 402 P HA 0.414 nan 4.420 nan 0.000 0.271 402 P C -0.314 177.003 177.300 0.029 0.000 1.218 402 P CA -0.033 63.091 63.100 0.041 0.000 0.780 402 P CB 0.278 31.942 31.700 -0.059 0.000 0.901 403 C N 1.543 120.869 119.300 0.043 0.000 3.275 403 C HA 0.581 5.036 4.460 -0.008 0.000 0.340 403 C C -1.227 173.772 174.990 0.014 0.000 1.366 403 C CA -0.951 58.080 59.018 0.021 0.000 1.227 403 C CB 0.603 28.338 27.740 -0.007 0.000 1.512 403 C HN 0.447 nan 8.230 nan 0.000 0.461 404 I N 2.254 122.819 120.570 -0.008 0.000 2.377 404 I HA 0.538 4.703 4.170 -0.008 0.000 0.293 404 I C -0.263 175.736 176.117 -0.196 0.000 0.987 404 I CA -0.286 60.984 61.300 -0.049 0.000 1.185 404 I CB 1.751 39.779 38.000 0.046 0.000 1.341 404 I HN 0.641 nan 8.210 nan 0.000 0.455 405 V N 7.748 127.529 119.914 -0.222 0.000 2.370 405 V HA 0.277 4.392 4.120 -0.008 0.000 0.283 405 V C -0.740 175.230 176.094 -0.207 0.000 1.023 405 V CA -0.670 61.439 62.300 -0.319 0.000 0.857 405 V CB 1.645 33.184 31.823 -0.473 0.000 0.985 405 V HN 0.555 nan 8.190 nan 0.000 0.443 406 Y N 6.055 126.090 120.300 -0.442 0.000 2.328 406 Y HA 0.605 5.151 4.550 -0.007 0.000 0.337 406 Y C -0.380 175.424 175.900 -0.160 0.000 0.966 406 Y CA -1.088 56.840 58.100 -0.287 0.000 1.136 406 Y CB 1.198 39.428 38.460 -0.384 0.000 1.170 406 Y HN 0.438 nan 8.280 nan 0.000 0.470 407 I N 5.974 126.234 120.570 -0.517 0.000 2.330 407 I HA 0.149 4.314 4.170 -0.008 0.000 0.286 407 I C -0.472 175.219 176.117 -0.710 0.000 1.025 407 I CA -0.578 60.456 61.300 -0.443 0.000 1.197 407 I CB 0.815 38.715 38.000 -0.168 0.000 1.358 407 I HN 0.655 nan 8.210 nan 0.000 0.467 408 D N 6.053 126.054 120.400 -0.664 0.000 2.316 408 D HA 0.361 4.996 4.640 -0.008 0.000 0.245 408 D C 0.755 176.923 176.300 -0.220 0.000 1.171 408 D CA 0.819 54.505 54.000 -0.523 0.000 0.856 408 D CB 0.774 41.446 40.800 -0.212 0.000 1.090 408 D HN 0.712 nan 8.370 nan 0.000 0.476 409 E N 2.300 122.404 120.200 -0.159 0.000 2.260 409 E HA -0.204 4.141 4.350 -0.008 0.000 0.204 409 E C 0.058 176.596 176.600 -0.103 0.000 1.319 409 E CA 0.864 57.208 56.400 -0.093 0.000 0.679 409 E CB -2.741 26.921 29.700 -0.064 0.000 1.158 409 E HN 0.485 nan 8.360 nan 0.000 0.376 431 Q N -0.236 119.495 119.800 -0.115 0.000 2.096 431 Q HA -0.215 4.120 4.340 -0.008 0.000 0.208 431 Q C 1.502 177.396 176.000 -0.177 0.000 0.993 431 Q CA 2.410 58.142 55.803 -0.119 0.000 0.862 431 Q CB -0.076 28.613 28.738 -0.082 0.000 0.915 431 Q HN 0.368 nan 8.270 nan 0.000 0.416 432 T N 1.110 115.507 114.554 -0.261 0.000 2.777 432 T HA -0.117 4.228 4.350 -0.008 0.000 0.266 432 T C 1.735 176.173 174.700 -0.437 0.000 1.040 432 T CA 0.971 62.861 62.100 -0.349 0.000 1.141 432 T CB -0.194 68.391 68.868 -0.472 0.000 0.868 432 T HN 0.137 nan 8.240 nan 0.000 0.444 433 L N 1.656 122.548 121.223 -0.551 0.000 2.044 433 L HA 0.057 4.393 4.340 -0.008 0.000 0.205 433 L C 1.912 178.648 176.870 -0.224 0.000 1.075 433 L CA 1.713 56.310 54.840 -0.404 0.000 0.747 433 L CB -0.865 40.996 42.059 -0.330 0.000 0.903 433 L HN 0.220 nan 8.230 nan 0.000 0.435 434 N N -0.982 117.607 118.700 -0.184 0.000 2.094 434 N HA -0.294 4.441 4.740 -0.008 0.000 0.191 434 N C 1.801 177.226 175.510 -0.141 0.000 1.023 434 N CA 1.210 54.180 53.050 -0.134 0.000 0.857 434 N CB -0.142 38.281 38.487 -0.106 0.000 1.013 434 N HN 0.403 nan 8.380 nan 0.000 0.426 435 Q N 1.373 121.081 119.800 -0.154 0.000 2.061 435 Q HA -0.130 4.205 4.340 -0.008 0.000 0.204 435 Q C 1.973 177.854 176.000 -0.199 0.000 0.984 435 Q CA 1.192 56.904 55.803 -0.153 0.000 0.846 435 Q CB -0.401 28.259 28.738 -0.130 0.000 0.902 435 Q HN 0.348 nan 8.270 nan 0.000 0.421 436 L N -0.297 120.808 121.223 -0.197 0.000 2.017 436 L HA -0.122 4.213 4.340 -0.008 0.000 0.208 436 L C 1.976 178.703 176.870 -0.237 0.000 1.073 436 L CA 1.733 56.440 54.840 -0.222 0.000 0.745 436 L CB -0.631 41.353 42.059 -0.124 0.000 0.894 436 L HN 0.390 nan 8.230 nan 0.000 0.432 437 L N -1.651 119.472 121.223 -0.167 0.000 2.079 437 L HA -0.224 4.111 4.340 -0.008 0.000 0.210 437 L C 2.443 179.220 176.870 -0.154 0.000 1.081 437 L CA 1.093 55.852 54.840 -0.136 0.000 0.752 437 L CB -0.871 41.130 42.059 -0.097 0.000 0.896 437 L HN 0.162 nan 8.230 nan 0.000 0.433 438 V N -0.486 119.327 119.914 -0.169 0.000 2.307 438 V HA -0.215 3.900 4.120 -0.008 0.000 0.245 438 V C 2.580 178.540 176.094 -0.223 0.000 1.045 438 V CA 1.582 63.786 62.300 -0.161 0.000 1.024 438 V CB -0.439 31.301 31.823 -0.138 0.000 0.651 438 V HN 0.408 nan 8.190 nan 0.000 0.449 439 E N -0.232 119.751 120.200 -0.361 0.000 2.085 439 E HA -0.217 4.128 4.350 -0.008 0.000 0.194 439 E C 2.192 178.515 176.600 -0.462 0.000 0.994 439 E CA 1.573 57.633 56.400 -0.567 0.000 0.801 439 E CB -0.330 28.598 29.700 -1.286 0.000 0.743 439 E HN 0.563 nan 8.360 nan 0.000 0.453 440 M N 0.609 119.980 119.600 -0.382 0.000 2.077 440 M HA -0.140 4.335 4.480 -0.008 0.000 0.261 440 M C 1.733 177.971 176.300 -0.105 0.000 1.070 440 M CA 1.276 56.466 55.300 -0.183 0.000 1.125 440 M CB -0.380 32.146 32.600 -0.123 0.000 1.339 440 M HN -0.097 nan 8.290 nan 0.000 0.409 441 D N 0.437 120.774 120.400 -0.104 0.000 2.182 441 D HA -0.104 4.531 4.640 -0.008 0.000 0.201 441 D C 1.928 178.192 176.300 -0.061 0.000 0.986 441 D CA 1.487 55.447 54.000 -0.068 0.000 0.847 441 D CB -0.482 40.278 40.800 -0.066 0.000 0.942 441 D HN 0.483 nan 8.370 nan 0.000 0.467 442 G N -0.235 108.514 108.800 -0.084 0.000 2.650 442 G HA2 -0.052 3.903 3.960 -0.008 0.000 0.214 442 G HA3 -0.052 3.903 3.960 -0.008 0.000 0.214 442 G C 0.715 175.592 174.900 -0.038 0.000 1.136 442 G CA -0.263 44.798 45.100 -0.064 0.000 0.789 442 G HN 0.175 nan 8.290 nan 0.000 0.536 443 M N 2.027 121.609 119.600 -0.031 0.000 2.364 443 M HA 0.320 4.795 4.480 -0.008 0.000 0.342 443 M C 1.042 177.351 176.300 0.014 0.000 1.601 443 M CA -0.141 55.166 55.300 0.012 0.000 1.156 443 M CB 0.934 33.559 32.600 0.042 0.000 1.912 443 M HN 0.107 nan 8.290 nan 0.000 0.460 444 G N 1.336 110.145 108.800 0.015 0.000 2.642 444 G HA2 0.208 4.163 3.960 -0.008 0.000 0.291 444 G HA3 0.208 4.163 3.960 -0.008 0.000 0.291 444 G C 0.587 175.510 174.900 0.038 0.000 1.345 444 G CA -0.468 44.642 45.100 0.018 0.000 1.043 444 G HN 0.572 nan 8.290 nan 0.000 0.528 445 T N -0.935 113.647 114.554 0.046 0.000 2.778 445 T HA -0.163 4.183 4.350 -0.008 0.000 0.269 445 T C 2.369 177.100 174.700 0.053 0.000 1.050 445 T CA 2.231 64.384 62.100 0.089 0.000 1.137 445 T CB -0.211 68.706 68.868 0.080 0.000 0.860 445 T HN 0.503 nan 8.240 nan 0.000 0.468 446 T N 0.023 114.542 114.554 -0.059 0.000 3.081 446 T HA -0.016 4.329 4.350 -0.008 0.000 0.255 446 T C 1.295 175.733 174.700 -0.438 0.000 1.113 446 T CA 0.653 62.618 62.100 -0.226 0.000 1.082 446 T CB -0.226 68.575 68.868 -0.111 0.000 0.939 446 T HN 0.246 nan 8.240 nan 0.000 0.506 447 D N 0.816 121.088 120.400 -0.212 0.000 2.162 447 D HA 0.019 4.654 4.640 -0.008 0.000 0.203 447 D C 0.471 176.751 176.300 -0.034 0.000 0.967 447 D CA 0.837 54.774 54.000 -0.106 0.000 0.840 447 D CB -0.349 40.468 40.800 0.030 0.000 0.972 447 D HN 0.677 nan 8.370 nan 0.000 0.482 448 H N -1.838 117.336 119.070 0.173 0.000 2.791 448 H HA -0.115 4.436 4.556 -0.008 0.000 0.302 448 H C -0.777 174.655 175.328 0.173 0.000 1.198 448 H CA -0.430 55.724 56.048 0.176 0.000 1.145 448 H CB -1.728 28.041 29.762 0.012 0.000 1.385 448 H HN -0.026 nan 8.280 nan 0.000 0.409 449 V N 1.621 121.710 119.914 0.291 0.000 2.628 449 V HA 0.404 4.519 4.120 -0.008 0.000 0.306 449 V C 0.363 176.565 176.094 0.180 0.000 1.045 449 V CA -0.817 61.589 62.300 0.176 0.000 0.905 449 V CB 2.289 34.175 31.823 0.105 0.000 0.997 449 V HN 0.161 nan 8.190 nan 0.000 0.436 450 I N 4.035 124.665 120.570 0.099 0.000 2.433 450 I HA 0.430 4.595 4.170 -0.008 0.000 0.292 450 I C -0.229 175.845 176.117 -0.071 0.000 1.001 450 I CA -0.681 60.616 61.300 -0.006 0.000 1.119 450 I CB 1.961 39.941 38.000 -0.034 0.000 1.289 450 I HN 0.248 nan 8.210 nan 0.000 0.438 451 V N 7.275 127.137 119.914 -0.087 0.000 2.350 451 V HA 0.393 4.508 4.120 -0.008 0.000 0.276 451 V C 0.177 176.212 176.094 -0.098 0.000 1.028 451 V CA -0.542 61.726 62.300 -0.052 0.000 0.860 451 V CB 1.497 33.357 31.823 0.062 0.000 0.990 451 V HN 0.405 nan 8.190 nan 0.000 0.453 452 L N 4.854 126.059 121.223 -0.030 0.000 2.282 452 L HA 0.823 5.158 4.340 -0.008 0.000 0.288 452 L C 0.256 177.190 176.870 0.107 0.000 1.033 452 L CA -0.344 54.533 54.840 0.062 0.000 0.807 452 L CB 1.612 43.773 42.059 0.170 0.000 1.209 452 L HN 0.699 nan 8.230 nan 0.000 0.423 453 A N 2.473 125.326 122.820 0.055 0.000 2.343 453 A HA 0.745 5.060 4.320 -0.008 0.000 0.316 453 A C -0.275 177.317 177.584 0.013 0.000 1.104 453 A CA -0.474 51.541 52.037 -0.038 0.000 0.768 453 A CB 1.692 20.681 19.000 -0.019 0.000 1.213 453 A HN 0.667 nan 8.150 nan 0.000 0.456 454 S N 1.034 116.693 115.700 -0.068 0.000 2.621 454 S HA 0.910 5.375 4.470 -0.008 0.000 0.302 454 S C -0.330 174.250 174.600 -0.034 0.000 1.093 454 S CA -0.247 57.964 58.200 0.018 0.000 1.017 454 S CB 1.959 65.243 63.200 0.140 0.000 1.077 454 S HN 1.494 nan 8.310 nan 0.000 0.517 455 T N 0.416 114.959 114.554 -0.019 0.000 2.957 455 T HA 0.404 4.749 4.350 -0.008 0.000 0.336 455 T C -0.531 174.143 174.700 -0.044 0.000 1.462 455 T CA -0.711 61.368 62.100 -0.034 0.000 1.073 455 T CB 0.985 69.835 68.868 -0.029 0.000 1.319 455 T HN 0.743 nan 8.240 nan 0.000 0.485 456 N N 1.038 119.713 118.700 -0.042 0.000 2.353 456 N HA 0.175 4.910 4.740 -0.008 0.000 0.185 456 N C 0.572 176.070 175.510 -0.020 0.000 1.098 456 N CA -0.106 52.920 53.050 -0.040 0.000 0.872 456 N CB 0.414 38.881 38.487 -0.033 0.000 0.970 456 N HN 0.190 nan 8.380 nan 0.000 0.467 457 R N 1.027 121.516 120.500 -0.019 0.000 2.246 457 R HA 0.393 4.728 4.340 -0.008 0.000 0.332 457 R C 0.425 176.727 176.300 0.003 0.000 0.974 457 R CA -0.231 55.864 56.100 -0.007 0.000 0.837 457 R CB 0.767 31.054 30.300 -0.021 0.000 1.145 457 R HN 0.063 nan 8.270 nan 0.000 0.467 458 A N 3.392 126.226 122.820 0.024 0.000 2.019 458 A HA -0.187 4.128 4.320 -0.008 0.000 0.219 458 A C 1.292 178.873 177.584 -0.004 0.000 1.164 458 A CA 1.698 53.752 52.037 0.028 0.000 0.644 458 A CB -0.251 18.785 19.000 0.060 0.000 0.805 458 A HN 0.891 nan 8.150 nan 0.000 0.449 459 D N -0.212 120.187 120.400 -0.002 0.000 2.378 459 D HA -0.085 4.550 4.640 -0.008 0.000 0.227 459 D C 1.248 177.544 176.300 -0.008 0.000 1.012 459 D CA 0.235 54.231 54.000 -0.006 0.000 0.905 459 D CB -0.384 40.414 40.800 -0.002 0.000 0.895 459 D HN 0.332 nan 8.370 nan 0.000 0.532 460 I N 0.633 121.197 120.570 -0.010 0.000 2.454 460 I HA -0.163 4.002 4.170 -0.008 0.000 0.254 460 I C 2.205 178.314 176.117 -0.013 0.000 1.156 460 I CA 0.590 61.887 61.300 -0.005 0.000 1.433 460 I CB -0.697 37.302 38.000 -0.002 0.000 1.082 460 I HN 0.196 nan 8.210 nan 0.000 0.432 461 L N 0.375 121.573 121.223 -0.041 0.000 2.187 461 L HA -0.216 4.119 4.340 -0.008 0.000 0.213 461 L C 1.675 178.531 176.870 -0.025 0.000 1.100 461 L CA 1.141 55.943 54.840 -0.063 0.000 0.765 461 L CB -0.487 41.490 42.059 -0.137 0.000 0.904 461 L HN 0.259 nan 8.230 nan 0.000 0.437 462 D N -0.419 119.973 120.400 -0.015 0.000 2.348 462 D HA 0.062 4.697 4.640 -0.008 0.000 0.211 462 D C 1.158 177.460 176.300 0.004 0.000 0.998 462 D CA 0.531 54.529 54.000 -0.004 0.000 0.873 462 D CB 0.233 41.031 40.800 -0.003 0.000 0.925 462 D HN 0.290 nan 8.370 nan 0.000 0.524 463 G N 0.123 108.926 108.800 0.006 0.000 2.606 463 G HA2 0.412 4.367 3.960 -0.008 0.000 0.262 463 G HA3 0.412 4.367 3.960 -0.008 0.000 0.262 463 G C 0.947 175.854 174.900 0.011 0.000 1.394 463 G CA 0.138 45.244 45.100 0.011 0.000 1.044 463 G HN 0.052 nan 8.290 nan 0.000 0.553 464 A N -1.116 121.710 122.820 0.010 0.000 2.119 464 A HA 0.131 4.447 4.320 -0.008 0.000 0.217 464 A C 2.231 179.817 177.584 0.004 0.000 1.153 464 A CA 0.737 52.776 52.037 0.003 0.000 0.692 464 A CB -0.369 18.626 19.000 -0.007 0.000 0.799 464 A HN 0.397 nan 8.150 nan 0.000 0.458 465 L N -1.013 120.217 121.223 0.013 0.000 2.376 465 L HA -0.011 4.324 4.340 -0.008 0.000 0.219 465 L C 1.396 178.281 176.870 0.025 0.000 1.133 465 L CA 0.378 55.228 54.840 0.016 0.000 0.816 465 L CB -0.161 41.913 42.059 0.026 0.000 0.933 465 L HN 0.305 nan 8.230 nan 0.000 0.449 466 M N -0.869 118.747 119.600 0.027 0.000 2.475 466 M HA 0.189 4.665 4.480 -0.008 0.000 0.283 466 M C 0.412 176.731 176.300 0.032 0.000 1.165 466 M CA 0.126 55.449 55.300 0.038 0.000 0.976 466 M CB -0.317 32.308 32.600 0.041 0.000 1.428 466 M HN -0.018 nan 8.290 nan 0.000 0.495 467 R N 1.086 121.598 120.500 0.020 0.000 2.560 467 R HA 0.332 4.667 4.340 -0.008 0.000 0.270 467 R C -2.168 174.142 176.300 0.017 0.000 1.074 467 R CA -1.346 54.764 56.100 0.016 0.000 1.140 467 R CB -0.025 30.279 30.300 0.006 0.000 1.073 467 R HN -0.054 nan 8.270 nan 0.000 0.527 468 P HA -0.066 nan 4.420 nan 0.000 0.259 468 P C 0.211 177.517 177.300 0.010 0.000 1.163 468 P CA 1.371 64.480 63.100 0.015 0.000 0.760 468 P CB 0.450 32.157 31.700 0.012 0.000 0.762 469 G N 2.147 110.954 108.800 0.013 0.000 2.175 469 G HA2 -0.259 3.696 3.960 -0.008 0.000 0.244 469 G HA3 -0.259 3.696 3.960 -0.008 0.000 0.244 469 G C 0.586 175.489 174.900 0.005 0.000 0.982 469 G CA 0.101 45.205 45.100 0.007 0.000 0.641 469 G HN 0.532 nan 8.290 nan 0.000 0.527 470 R N -0.975 119.532 120.500 0.012 0.000 2.618 470 R HA 0.705 5.040 4.340 -0.008 0.000 0.108 470 R C 0.717 177.034 176.300 0.028 0.000 1.220 470 R CA -0.729 55.377 56.100 0.011 0.000 1.020 470 R CB -0.162 30.140 30.300 0.004 0.000 0.950 470 R HN 0.148 nan 8.270 nan 0.000 0.397 471 L N 2.816 124.061 121.223 0.036 0.000 2.455 471 L HA -0.018 4.317 4.340 -0.008 0.000 0.272 471 L C 0.518 177.435 176.870 0.079 0.000 1.174 471 L CA -0.028 54.845 54.840 0.054 0.000 0.869 471 L CB 0.475 42.569 42.059 0.059 0.000 1.130 471 L HN 0.533 nan 8.230 nan 0.000 0.474 472 D N 2.477 122.941 120.400 0.107 0.000 2.149 472 D HA -0.001 4.634 4.640 -0.008 0.000 0.201 472 D C 0.667 177.043 176.300 0.127 0.000 0.972 472 D CA 1.378 55.449 54.000 0.119 0.000 0.835 472 D CB 0.357 41.254 40.800 0.162 0.000 0.966 472 D HN 0.508 nan 8.370 nan 0.000 0.476 473 R N -1.168 119.431 120.500 0.165 0.000 2.752 473 R HA 0.263 4.599 4.340 -0.008 0.000 0.271 473 R C -0.488 175.941 176.300 0.216 0.000 1.026 473 R CA -0.771 55.425 56.100 0.160 0.000 0.901 473 R CB 1.950 32.325 30.300 0.125 0.000 1.243 473 R HN 0.118 nan 8.270 nan 0.000 0.463 474 H N -0.913 118.226 119.070 0.114 0.000 2.771 474 H HA 0.714 5.266 4.556 -0.007 0.000 0.367 474 H C -1.291 174.116 175.328 0.131 0.000 1.172 474 H CA -0.944 55.176 56.048 0.120 0.000 1.186 474 H CB 1.736 31.565 29.762 0.111 0.000 1.790 474 H HN 0.213 nan 8.280 nan 0.000 0.556 475 V N 2.774 122.739 119.914 0.085 0.000 2.483 475 V HA 0.162 4.277 4.120 -0.008 0.000 0.297 475 V C -0.701 175.502 176.094 0.181 0.000 1.027 475 V CA -0.735 61.589 62.300 0.040 0.000 0.855 475 V CB 1.253 33.123 31.823 0.077 0.000 0.995 475 V HN 0.678 nan 8.190 nan 0.000 0.424 476 F N 5.883 125.894 119.950 0.100 0.000 2.424 476 F HA 0.586 5.108 4.527 -0.009 0.000 0.356 476 F C 0.098 175.945 175.800 0.077 0.000 1.110 476 F CA -0.216 57.870 58.000 0.143 0.000 1.161 476 F CB 0.624 39.719 39.000 0.158 0.000 1.115 476 F HN 0.356 nan 8.300 nan 0.000 0.507 477 I N 6.192 126.615 120.570 -0.246 0.000 2.359 477 I HA 0.199 4.364 4.170 -0.008 0.000 0.284 477 I C -0.289 175.742 176.117 -0.142 0.000 1.018 477 I CA -0.570 60.670 61.300 -0.099 0.000 1.173 477 I CB 0.851 38.801 38.000 -0.084 0.000 1.326 477 I HN 0.512 nan 8.210 nan 0.000 0.462 478 D N 5.301 125.782 120.400 0.134 0.000 2.478 478 D HA 0.456 5.091 4.640 -0.008 0.000 0.263 478 D C -0.020 176.342 176.300 0.103 0.000 1.153 478 D CA -0.440 53.690 54.000 0.217 0.000 1.038 478 D CB 1.379 42.395 40.800 0.361 0.000 1.120 478 D HN 0.204 nan 8.370 nan 0.000 0.564 479 L N 1.686 122.973 121.223 0.107 0.000 2.506 479 L HA 0.126 4.461 4.340 -0.008 0.000 0.281 479 L C -1.664 175.253 176.870 0.079 0.000 1.228 479 L CA -1.091 53.797 54.840 0.079 0.000 0.850 479 L CB -0.073 42.037 42.059 0.084 0.000 1.110 479 L HN 0.309 nan 8.230 nan 0.000 0.496 480 P HA 0.075 nan 4.420 nan 0.000 0.271 480 P C -0.245 177.099 177.300 0.073 0.000 1.216 480 P CA -0.480 62.657 63.100 0.062 0.000 0.776 480 P CB 0.546 32.278 31.700 0.053 0.000 0.881 481 T N 0.117 114.711 114.554 0.067 0.000 2.701 481 T HA 0.050 4.395 4.350 -0.008 0.000 0.303 481 T C 1.376 176.116 174.700 0.067 0.000 1.030 481 T CA -0.483 61.655 62.100 0.065 0.000 1.010 481 T CB 0.087 68.991 68.868 0.060 0.000 1.007 481 T HN 0.298 nan 8.240 nan 0.000 0.532 482 L N 0.157 121.415 121.223 0.058 0.000 2.012 482 L HA -0.142 4.193 4.340 -0.008 0.000 0.210 482 L C 3.045 179.955 176.870 0.066 0.000 1.073 482 L CA 1.571 56.444 54.840 0.056 0.000 0.748 482 L CB -0.462 41.618 42.059 0.036 0.000 0.891 482 L HN 0.649 nan 8.230 nan 0.000 0.431 483 Q N 0.098 119.936 119.800 0.063 0.000 2.050 483 Q HA -0.247 4.088 4.340 -0.008 0.000 0.202 483 Q C 2.083 178.137 176.000 0.089 0.000 0.980 483 Q CA 2.104 57.951 55.803 0.073 0.000 0.840 483 Q CB -0.254 28.529 28.738 0.076 0.000 0.898 483 Q HN 0.637 nan 8.270 nan 0.000 0.424 484 E N -0.033 120.215 120.200 0.080 0.000 2.070 484 E HA -0.211 4.134 4.350 -0.008 0.000 0.197 484 E C 2.118 178.764 176.600 0.077 0.000 1.004 484 E CA 1.023 57.457 56.400 0.056 0.000 0.805 484 E CB -0.159 29.557 29.700 0.028 0.000 0.744 484 E HN 0.271 nan 8.360 nan 0.000 0.451 485 R N 0.536 121.096 120.500 0.101 0.000 2.105 485 R HA -0.107 4.229 4.340 -0.008 0.000 0.239 485 R C 2.448 178.899 176.300 0.252 0.000 1.135 485 R CA 0.957 57.151 56.100 0.158 0.000 0.967 485 R CB -0.299 30.106 30.300 0.175 0.000 0.861 485 R HN 0.125 nan 8.270 nan 0.000 0.442 486 R N 1.022 121.633 120.500 0.185 0.000 2.083 486 R HA -0.179 4.156 4.340 -0.008 0.000 0.237 486 R C 2.131 178.544 176.300 0.189 0.000 1.137 486 R CA 1.831 58.039 56.100 0.179 0.000 0.951 486 R CB -0.134 30.224 30.300 0.098 0.000 0.851 486 R HN 0.383 nan 8.270 nan 0.000 0.434 487 E N 0.069 120.350 120.200 0.136 0.000 2.077 487 E HA -0.182 4.163 4.350 -0.008 0.000 0.193 487 E C 2.031 178.694 176.600 0.105 0.000 0.989 487 E CA 1.231 57.696 56.400 0.108 0.000 0.800 487 E CB -0.119 29.629 29.700 0.079 0.000 0.746 487 E HN 0.352 nan 8.360 nan 0.000 0.452 488 I N 0.235 120.865 120.570 0.101 0.000 2.226 488 I HA -0.248 3.917 4.170 -0.008 0.000 0.245 488 I C 2.014 178.208 176.117 0.129 0.000 1.100 488 I CA 1.078 62.432 61.300 0.091 0.000 1.374 488 I CB -0.246 37.774 38.000 0.033 0.000 1.057 488 I HN 0.032 nan 8.210 nan 0.000 0.413 489 F N 1.315 121.337 119.950 0.121 0.000 2.095 489 F HA -0.240 4.282 4.527 -0.008 0.000 0.298 489 F C 2.582 178.459 175.800 0.128 0.000 1.104 489 F CA 1.755 59.829 58.000 0.123 0.000 1.232 489 F CB -0.325 38.726 39.000 0.084 0.000 0.987 489 F HN 0.052 nan 8.300 nan 0.000 0.475 490 E N -0.532 119.839 120.200 0.285 0.000 2.051 490 E HA -0.307 4.038 4.350 -0.008 0.000 0.192 490 E C 2.067 178.740 176.600 0.122 0.000 0.991 490 E CA 1.320 57.833 56.400 0.188 0.000 0.799 490 E CB -0.293 29.490 29.700 0.139 0.000 0.748 490 E HN 0.269 nan 8.360 nan 0.000 0.449 491 Q N 0.421 120.258 119.800 0.061 0.000 2.077 491 Q HA -0.210 4.125 4.340 -0.008 0.000 0.206 491 Q C 1.869 177.800 176.000 -0.115 0.000 0.989 491 Q CA 1.732 57.497 55.803 -0.063 0.000 0.853 491 Q CB -0.181 28.456 28.738 -0.169 0.000 0.907 491 Q HN 0.451 nan 8.270 nan 0.000 0.418 492 H N -0.724 118.374 119.070 0.046 0.000 2.436 492 H HA 0.035 4.587 4.556 -0.008 0.000 0.294 492 H C 2.039 177.417 175.328 0.084 0.000 1.048 492 H CA 1.225 57.297 56.048 0.040 0.000 1.353 492 H CB 0.103 29.859 29.762 -0.011 0.000 1.414 492 H HN 0.266 nan 8.280 nan 0.000 0.536 493 L N 1.127 122.488 121.223 0.230 0.000 2.079 493 L HA -0.212 4.123 4.340 -0.008 0.000 0.210 493 L C 2.605 179.567 176.870 0.154 0.000 1.081 493 L CA 1.642 56.607 54.840 0.207 0.000 0.752 493 L CB -0.277 41.927 42.059 0.241 0.000 0.896 493 L HN 0.317 nan 8.230 nan 0.000 0.433 494 K N -0.656 119.814 120.400 0.116 0.000 2.167 494 K HA -0.042 4.274 4.320 -0.008 0.000 0.203 494 K C 1.988 178.626 176.600 0.064 0.000 1.052 494 K CA 1.347 57.683 56.287 0.083 0.000 0.956 494 K CB -0.138 32.394 32.500 0.054 0.000 0.735 494 K HN 0.016 nan 8.250 nan 0.000 0.451 495 S N 1.456 117.183 115.700 0.044 0.000 2.383 495 S HA 0.007 4.472 4.470 -0.008 0.000 0.227 495 S C 1.505 176.148 174.600 0.072 0.000 1.026 495 S CA 0.963 59.184 58.200 0.035 0.000 0.981 495 S CB -0.165 63.041 63.200 0.010 0.000 0.818 495 S HN 0.260 nan 8.310 nan 0.000 0.472 496 L N 1.373 122.656 121.223 0.102 0.000 2.645 496 L HA 0.121 4.456 4.340 -0.008 0.000 0.234 496 L C 0.562 177.504 176.870 0.120 0.000 1.165 496 L CA -0.107 54.797 54.840 0.106 0.000 0.944 496 L CB -0.310 41.820 42.059 0.118 0.000 1.149 496 L HN 0.027 nan 8.230 nan 0.000 0.446 497 K N -0.683 119.797 120.400 0.134 0.000 3.209 497 K HA -0.172 4.143 4.320 -0.008 0.000 0.289 497 K C 0.311 177.065 176.600 0.257 0.000 1.191 497 K CA 1.143 57.553 56.287 0.204 0.000 0.851 497 K CB -2.854 29.809 32.500 0.271 0.000 1.242 497 K HN 0.446 nan 8.250 nan 0.000 0.480 498 L N 1.180 122.514 121.223 0.185 0.000 3.048 498 L HA 0.199 4.534 4.340 -0.008 0.000 0.234 498 L C 2.136 179.118 176.870 0.185 0.000 1.318 498 L CA 0.347 55.300 54.840 0.187 0.000 1.109 498 L CB 0.209 42.366 42.059 0.163 0.000 1.480 498 L HN 0.522 nan 8.230 nan 0.000 0.495 499 T N -4.249 110.405 114.554 0.165 0.000 2.942 499 T HA -0.066 4.280 4.350 -0.008 0.000 0.265 499 T C 1.165 175.942 174.700 0.129 0.000 1.062 499 T CA 0.814 62.990 62.100 0.126 0.000 1.139 499 T CB -0.172 68.741 68.868 0.075 0.000 0.883 499 T HN 0.434 nan 8.240 nan 0.000 0.468 500 Q N 1.036 120.920 119.800 0.140 0.000 2.244 500 Q HA 0.536 4.871 4.340 -0.008 0.000 0.278 500 Q C 1.042 177.127 176.000 0.141 0.000 1.093 500 Q CA 0.529 56.401 55.803 0.115 0.000 0.916 500 Q CB -0.983 27.827 28.738 0.120 0.000 1.159 500 Q HN 0.669 nan 8.270 nan 0.000 0.384 501 S N 0.565 116.311 115.700 0.077 0.000 3.270 501 S HA -0.266 4.199 4.470 -0.008 0.000 0.293 501 S C 1.714 176.409 174.600 0.159 0.000 1.278 501 S CA 1.253 59.478 58.200 0.042 0.000 1.038 501 S CB -2.185 60.964 63.200 -0.085 0.000 1.218 501 S HN 1.920 nan 8.310 nan 0.000 0.659 502 S N 1.395 117.222 115.700 0.212 0.000 2.374 502 S HA -0.229 4.236 4.470 -0.008 0.000 0.227 502 S C 2.058 176.766 174.600 0.180 0.000 1.037 502 S CA 1.820 60.170 58.200 0.251 0.000 1.024 502 S CB -1.291 62.028 63.200 0.198 0.000 0.861 502 S HN 0.998 nan 8.310 nan 0.000 0.456 503 T N -1.382 113.241 114.554 0.114 0.000 2.951 503 T HA 0.037 4.382 4.350 -0.008 0.000 0.268 503 T C 1.429 176.149 174.700 0.033 0.000 1.073 503 T CA 0.779 62.922 62.100 0.072 0.000 1.134 503 T CB -0.762 68.141 68.868 0.057 0.000 0.884 503 T HN 0.342 nan 8.240 nan 0.000 0.479 504 F N 1.539 121.391 119.950 -0.163 0.000 2.134 504 F HA 0.030 4.552 4.527 -0.008 0.000 0.299 504 F C 1.682 177.281 175.800 -0.336 0.000 1.097 504 F CA 0.558 58.371 58.000 -0.313 0.000 1.264 504 F CB -0.382 38.301 39.000 -0.529 0.000 1.001 504 F HN 0.109 nan 8.300 nan 0.000 0.479 505 Y N -0.043 120.145 120.300 -0.187 0.000 2.490 505 Y HA 0.006 4.552 4.550 -0.008 0.000 0.285 505 Y C 2.848 178.599 175.900 -0.248 0.000 1.117 505 Y CA 0.718 58.619 58.100 -0.331 0.000 1.262 505 Y CB -1.146 37.246 38.460 -0.114 0.000 1.043 505 Y HN 0.150 nan 8.280 nan 0.000 0.553 506 S N -0.181 115.511 115.700 -0.013 0.000 2.400 506 S HA -0.287 4.179 4.470 -0.008 0.000 0.232 506 S C 1.971 176.509 174.600 -0.103 0.000 1.025 506 S CA 1.452 59.627 58.200 -0.042 0.000 0.993 506 S CB -0.386 62.856 63.200 0.070 0.000 0.808 506 S HN 0.429 nan 8.310 nan 0.000 0.478 507 Q N 2.006 121.735 119.800 -0.117 0.000 2.016 507 Q HA -0.025 4.310 4.340 -0.008 0.000 0.200 507 Q C 2.306 178.234 176.000 -0.121 0.000 0.978 507 Q CA 1.918 57.656 55.803 -0.108 0.000 0.833 507 Q CB -0.470 28.189 28.738 -0.131 0.000 0.895 507 Q HN 0.536 nan 8.270 nan 0.000 0.427 508 R N -0.274 120.137 120.500 -0.148 0.000 2.092 508 R HA 0.024 4.359 4.340 -0.008 0.000 0.231 508 R C 2.112 178.334 176.300 -0.130 0.000 1.119 508 R CA 1.321 57.365 56.100 -0.093 0.000 0.970 508 R CB -0.597 29.690 30.300 -0.022 0.000 0.864 508 R HN 0.439 nan 8.270 nan 0.000 0.440 509 L N -0.189 120.880 121.223 -0.256 0.000 2.046 509 L HA -0.096 4.239 4.340 -0.008 0.000 0.208 509 L C 2.480 179.086 176.870 -0.441 0.000 1.077 509 L CA 1.374 55.853 54.840 -0.602 0.000 0.747 509 L CB -0.678 40.509 42.059 -1.453 0.000 0.896 509 L HN 0.327 nan 8.230 nan 0.000 0.432 510 A N 0.179 122.857 122.820 -0.236 0.000 1.883 510 A HA -0.247 4.068 4.320 -0.008 0.000 0.217 510 A C 2.135 179.691 177.584 -0.045 0.000 1.186 510 A CA 1.881 53.907 52.037 -0.018 0.000 0.624 510 A CB -0.522 18.499 19.000 0.035 0.000 0.822 510 A HN 0.477 nan 8.150 nan 0.000 0.444 511 E N -0.358 119.800 120.200 -0.069 0.000 2.204 511 E HA -0.098 4.247 4.350 -0.008 0.000 0.195 511 E C 1.613 178.169 176.600 -0.073 0.000 0.990 511 E CA 0.893 57.261 56.400 -0.054 0.000 0.821 511 E CB -0.226 29.444 29.700 -0.050 0.000 0.750 511 E HN 0.622 nan 8.360 nan 0.000 0.477 512 L N 0.371 121.520 121.223 -0.124 0.000 2.558 512 L HA 0.016 4.351 4.340 -0.008 0.000 0.225 512 L C 1.363 178.089 176.870 -0.241 0.000 1.128 512 L CA 0.727 55.473 54.840 -0.157 0.000 0.868 512 L CB 0.144 42.086 42.059 -0.195 0.000 1.006 512 L HN 0.147 nan 8.230 nan 0.000 0.454 513 T N -3.225 111.173 114.554 -0.260 0.000 3.308 513 T HA 0.290 4.635 4.350 -0.008 0.000 0.270 513 T C -2.509 172.143 174.700 -0.080 0.000 0.992 513 T CA -1.495 60.289 62.100 -0.527 0.000 0.931 513 T CB -0.305 68.193 68.868 -0.616 0.000 1.142 513 T HN -0.124 nan 8.240 nan 0.000 0.525 514 P HA 0.246 nan 4.420 nan 0.000 0.265 514 P C 1.232 178.679 177.300 0.245 0.000 1.193 514 P CA 1.070 64.245 63.100 0.126 0.000 0.765 514 P CB 0.361 32.110 31.700 0.083 0.000 0.823 515 G N 1.562 110.482 108.800 0.201 0.000 2.184 515 G HA2 -0.270 3.686 3.960 -0.008 0.000 0.264 515 G HA3 -0.270 3.686 3.960 -0.008 0.000 0.264 515 G C -0.069 174.958 174.900 0.213 0.000 0.975 515 G CA -0.372 44.833 45.100 0.174 0.000 0.642 515 G HN 0.380 nan 8.290 nan 0.000 0.536 516 F N 2.333 122.295 119.950 0.020 0.000 2.418 516 F HA 0.565 5.089 4.527 -0.006 0.000 0.341 516 F C 1.356 177.149 175.800 -0.012 0.000 1.120 516 F CA -0.460 57.540 58.000 0.001 0.000 1.232 516 F CB 1.287 40.292 39.000 0.008 0.000 1.175 516 F HN 0.295 nan 8.300 nan 0.000 0.569 517 S N 0.881 116.633 115.700 0.087 0.000 2.707 517 S HA 0.482 4.947 4.470 -0.008 0.000 0.276 517 S C 1.272 175.880 174.600 0.014 0.000 1.179 517 S CA -0.321 57.899 58.200 0.033 0.000 0.992 517 S CB 1.225 64.414 63.200 -0.018 0.000 1.030 517 S HN 0.793 nan 8.310 nan 0.000 0.554 518 G N 0.172 108.965 108.800 -0.013 0.000 2.432 518 G HA2 0.012 3.967 3.960 -0.008 0.000 0.219 518 G HA3 0.012 3.967 3.960 -0.008 0.000 0.219 518 G C 1.443 176.280 174.900 -0.107 0.000 1.135 518 G CA 0.754 45.826 45.100 -0.047 0.000 0.767 518 G HN 1.061 nan 8.290 nan 0.000 0.550 519 A N 1.189 123.961 122.820 -0.081 0.000 1.873 519 A HA -0.026 4.289 4.320 -0.008 0.000 0.215 519 A C 2.103 179.614 177.584 -0.122 0.000 1.186 519 A CA 1.945 53.919 52.037 -0.106 0.000 0.616 519 A CB -0.388 18.570 19.000 -0.071 0.000 0.823 519 A HN 0.263 nan 8.150 nan 0.000 0.442 520 D N 0.251 120.600 120.400 -0.084 0.000 2.104 520 D HA -0.158 4.477 4.640 -0.008 0.000 0.194 520 D C 1.871 178.176 176.300 0.008 0.000 0.994 520 D CA 1.404 55.376 54.000 -0.048 0.000 0.830 520 D CB -0.396 40.355 40.800 -0.083 0.000 0.959 520 D HN 0.530 nan 8.370 nan 0.000 0.452 521 I N 1.203 121.727 120.570 -0.077 0.000 2.226 521 I HA -0.248 3.917 4.170 -0.008 0.000 0.245 521 I C 2.532 178.387 176.117 -0.437 0.000 1.100 521 I CA 1.014 62.089 61.300 -0.376 0.000 1.374 521 I CB -0.244 37.381 38.000 -0.624 0.000 1.057 521 I HN -0.079 nan 8.210 nan 0.000 0.413 522 A N 0.955 123.493 122.820 -0.471 0.000 1.940 522 A HA -0.222 4.093 4.320 -0.008 0.000 0.219 522 A C 2.044 179.466 177.584 -0.268 0.000 1.176 522 A CA 1.959 53.633 52.037 -0.605 0.000 0.631 522 A CB -0.642 17.899 19.000 -0.764 0.000 0.814 522 A HN 0.418 nan 8.150 nan 0.000 0.446 523 N N 0.055 118.655 118.700 -0.167 0.000 2.142 523 N HA -0.061 4.674 4.740 -0.008 0.000 0.186 523 N C 1.635 177.130 175.510 -0.025 0.000 1.023 523 N CA 1.331 54.336 53.050 -0.075 0.000 0.852 523 N CB -0.446 38.006 38.487 -0.058 0.000 0.998 523 N HN 0.563 nan 8.380 nan 0.000 0.424 524 I N 0.573 121.140 120.570 -0.006 0.000 2.127 524 I HA -0.338 3.827 4.170 -0.008 0.000 0.241 524 I C 2.080 178.242 176.117 0.076 0.000 1.075 524 I CA 0.975 62.307 61.300 0.054 0.000 1.334 524 I CB -0.220 37.865 38.000 0.141 0.000 1.040 524 I HN 0.161 nan 8.210 nan 0.000 0.405 525 C N 0.418 119.755 119.300 0.061 0.000 2.432 525 C HA -0.143 4.312 4.460 -0.008 0.000 0.277 525 C C 2.598 177.645 174.990 0.094 0.000 1.249 525 C CA 0.794 59.878 59.018 0.111 0.000 1.725 525 C CB -1.497 26.304 27.740 0.102 0.000 2.028 525 C HN 0.538 nan 8.230 nan 0.000 0.477 526 N N 0.601 119.330 118.700 0.048 0.000 2.188 526 N HA -0.143 4.593 4.740 -0.008 0.000 0.184 526 N C 1.782 177.342 175.510 0.083 0.000 1.018 526 N CA 1.245 54.330 53.050 0.057 0.000 0.858 526 N CB -0.383 38.118 38.487 0.023 0.000 0.989 526 N HN 0.559 nan 8.380 nan 0.000 0.426 527 E N 1.606 121.860 120.200 0.089 0.000 2.118 527 E HA -0.072 4.273 4.350 -0.008 0.000 0.195 527 E C 1.707 178.466 176.600 0.264 0.000 0.992 527 E CA 1.376 57.863 56.400 0.146 0.000 0.804 527 E CB -0.265 29.500 29.700 0.108 0.000 0.741 527 E HN 0.300 nan 8.360 nan 0.000 0.458 528 A N 0.452 123.421 122.820 0.249 0.000 1.968 528 A HA 0.123 4.438 4.320 -0.008 0.000 0.217 528 A C 2.381 180.069 177.584 0.173 0.000 1.169 528 A CA 1.557 53.777 52.037 0.305 0.000 0.638 528 A CB -0.741 18.404 19.000 0.240 0.000 0.812 528 A HN 0.373 nan 8.150 nan 0.000 0.446 529 A N -0.871 122.027 122.820 0.131 0.000 1.969 529 A HA 0.084 4.399 4.320 -0.008 0.000 0.218 529 A C 1.202 178.827 177.584 0.068 0.000 1.169 529 A CA 0.964 53.054 52.037 0.088 0.000 0.635 529 A CB -0.306 18.741 19.000 0.079 0.000 0.810 529 A HN 0.350 nan 8.150 nan 0.000 0.445 530 L N 0.766 122.043 121.223 0.089 0.000 2.955 530 L HA 0.290 4.625 4.340 -0.008 0.000 0.238 530 L C 0.174 177.094 176.870 0.083 0.000 1.359 530 L CA 0.619 55.501 54.840 0.070 0.000 1.214 530 L CB -1.690 40.414 42.059 0.075 0.000 1.600 530 L HN 0.579 nan 8.230 nan 0.000 0.442 541 H N 1.088 120.189 119.070 0.053 0.000 2.605 541 H HA 0.608 5.159 4.556 -0.008 0.000 0.308 541 H C 0.337 175.717 175.328 0.087 0.000 1.080 541 H CA 1.030 57.116 56.048 0.063 0.000 1.119 541 H CB 0.552 30.345 29.762 0.051 0.000 1.479 541 H HN 0.338 nan 8.280 nan 0.000 0.537 542 T N 0.490 115.136 114.554 0.154 0.000 2.912 542 T HA 0.288 4.633 4.350 -0.008 0.000 0.299 542 T C -0.765 174.026 174.700 0.151 0.000 1.052 542 T CA -0.958 61.253 62.100 0.184 0.000 0.996 542 T CB 0.895 69.879 68.868 0.192 0.000 1.070 542 T HN 0.171 nan 8.240 nan 0.000 0.465 543 L N 4.514 125.835 121.223 0.164 0.000 2.490 543 L HA 0.383 4.718 4.340 -0.008 0.000 0.274 543 L C 0.518 177.397 176.870 0.014 0.000 1.201 543 L CA 0.141 55.018 54.840 0.062 0.000 0.869 543 L CB 0.313 42.361 42.059 -0.019 0.000 1.123 543 L HN 0.706 nan 8.230 nan 0.000 0.484 544 N N 4.318 123.046 118.700 0.046 0.000 2.508 544 N HA -0.067 4.668 4.740 -0.008 0.000 0.253 544 N C 0.531 176.064 175.510 0.038 0.000 1.145 544 N CA 0.164 53.255 53.050 0.068 0.000 0.973 544 N CB -0.311 38.236 38.487 0.101 0.000 1.305 544 N HN 0.733 nan 8.380 nan 0.000 0.506 545 F N 3.029 122.843 119.950 -0.227 0.000 2.146 545 F HA -0.107 4.416 4.527 -0.008 0.000 0.298 545 F C 1.993 177.714 175.800 -0.131 0.000 1.096 545 F CA 1.250 59.048 58.000 -0.336 0.000 1.275 545 F CB 0.255 38.926 39.000 -0.547 0.000 1.008 545 F HN 0.455 nan 8.300 nan 0.000 0.480 546 E N -0.345 119.799 120.200 -0.093 0.000 2.153 546 E HA -0.276 4.069 4.350 -0.008 0.000 0.194 546 E C 1.898 178.406 176.600 -0.153 0.000 0.988 546 E CA 1.591 57.894 56.400 -0.162 0.000 0.811 546 E CB -0.774 28.942 29.700 0.026 0.000 0.746 546 E HN 0.639 nan 8.360 nan 0.000 0.466 547 Y N 0.022 120.196 120.300 -0.211 0.000 2.184 547 Y HA 0.027 4.572 4.550 -0.008 0.000 0.290 547 Y C 2.104 177.859 175.900 -0.242 0.000 1.129 547 Y CA 1.510 59.462 58.100 -0.246 0.000 1.144 547 Y CB -0.771 37.506 38.460 -0.305 0.000 0.995 547 Y HN 0.090 nan 8.280 nan 0.000 0.513 548 A N -0.438 122.264 122.820 -0.196 0.000 1.892 548 A HA -0.228 4.087 4.320 -0.008 0.000 0.218 548 A C 2.365 179.732 177.584 -0.361 0.000 1.188 548 A CA 2.402 54.289 52.037 -0.249 0.000 0.631 548 A CB -1.432 17.466 19.000 -0.169 0.000 0.822 548 A HN 0.333 nan 8.150 nan 0.000 0.447 549 V N -0.068 119.544 119.914 -0.502 0.000 2.295 549 V HA -0.287 3.828 4.120 -0.008 0.000 0.246 549 V C 2.433 178.334 176.094 -0.322 0.000 1.049 549 V CA 2.319 64.334 62.300 -0.476 0.000 1.024 549 V CB -0.870 30.572 31.823 -0.636 0.000 0.648 549 V HN 0.647 nan 8.190 nan 0.000 0.447 550 E N -0.149 119.855 120.200 -0.326 0.000 2.070 550 E HA -0.259 4.086 4.350 -0.008 0.000 0.197 550 E C 2.439 178.866 176.600 -0.288 0.000 1.004 550 E CA 1.344 57.573 56.400 -0.285 0.000 0.805 550 E CB -0.185 29.323 29.700 -0.321 0.000 0.744 550 E HN 0.416 nan 8.360 nan 0.000 0.451 551 R N 0.328 120.591 120.500 -0.395 0.000 2.148 551 R HA -0.055 4.280 4.340 -0.008 0.000 0.227 551 R C 2.320 178.570 176.300 -0.083 0.000 1.103 551 R CA 0.497 56.433 56.100 -0.273 0.000 0.983 551 R CB -0.966 29.140 30.300 -0.323 0.000 0.874 551 R HN 0.143 nan 8.270 nan 0.000 0.451 552 V N 1.637 121.501 119.914 -0.083 0.000 2.358 552 V HA -0.174 3.941 4.120 -0.008 0.000 0.246 552 V C 2.368 178.516 176.094 0.089 0.000 1.047 552 V CA 1.477 63.791 62.300 0.023 0.000 1.035 552 V CB -0.409 31.321 31.823 -0.154 0.000 0.658 552 V HN 0.167 nan 8.190 nan 0.000 0.452 553 L N -0.025 121.184 121.223 -0.022 0.000 2.156 553 L HA -0.051 4.285 4.340 -0.008 0.000 0.208 553 L C 2.711 179.583 176.870 0.004 0.000 1.095 553 L CA 1.278 56.114 54.840 -0.007 0.000 0.770 553 L CB -0.939 41.090 42.059 -0.051 0.000 0.914 553 L HN 0.328 nan 8.230 nan 0.000 0.439 554 A N 0.965 123.770 122.820 -0.025 0.000 1.858 554 A HA -0.104 4.211 4.320 -0.008 0.000 0.216 554 A C 2.410 179.991 177.584 -0.006 0.000 1.190 554 A CA 1.762 53.783 52.037 -0.028 0.000 0.617 554 A CB -1.291 17.672 19.000 -0.060 0.000 0.827 554 A HN 0.410 nan 8.150 nan 0.000 0.443 555 G N -1.696 107.121 108.800 0.029 0.000 2.471 555 G HA2 -0.055 3.900 3.960 -0.008 0.000 0.219 555 G HA3 -0.055 3.900 3.960 -0.008 0.000 0.219 555 G C 1.439 176.318 174.900 -0.036 0.000 1.125 555 G CA 1.472 46.567 45.100 -0.008 0.000 0.775 555 G HN 0.421 nan 8.290 nan 0.000 0.548 556 T N 1.287 115.916 114.554 0.125 0.000 2.788 556 T HA 0.009 4.354 4.350 -0.008 0.000 0.268 556 T C 2.773 177.482 174.700 0.015 0.000 1.044 556 T CA 1.447 63.622 62.100 0.125 0.000 1.139 556 T CB -0.236 68.732 68.868 0.168 0.000 0.867 556 T HN 0.385 nan 8.240 nan 0.000 0.454 557 A N 1.233 124.052 122.820 -0.001 0.000 1.828 557 A HA 0.367 4.682 4.320 -0.008 0.000 0.215 557 A C 1.410 178.967 177.584 -0.045 0.000 1.203 557 A CA 1.670 53.696 52.037 -0.019 0.000 0.614 557 A CB -0.574 18.416 19.000 -0.016 0.000 0.844 557 A HN 0.546 nan 8.150 nan 0.000 0.445 558 K N 0.323 120.688 120.400 -0.059 0.000 2.507 558 K HA 0.604 4.919 4.320 -0.008 0.000 0.251 558 K C -0.524 176.011 176.600 -0.107 0.000 0.943 558 K CA -0.625 55.614 56.287 -0.079 0.000 0.794 558 K CB 0.906 33.372 32.500 -0.056 0.000 1.188 558 K HN 0.532 nan 8.250 nan 0.000 0.428 559 K N 0.000 120.307 120.400 -0.154 0.000 2.780 559 K HA 0.000 4.315 4.320 -0.008 0.000 0.191 559 K CA 0.000 56.172 56.287 -0.192 0.000 0.838 559 K CB 0.000 32.320 32.500 -0.300 0.000 1.064 559 K HN 0.000 nan 8.250 nan 0.000 0.543